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All results from a given calculation for HCOOH (Formic acid)

using model chemistry: HF/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no CS 1A'

Conformer 1 (CS)

Jump to S1C2
Energy calculated at HF/aug-cc-pVQZ
 hartrees
Energy at 0K-188.859465
Energy at 298.15K-188.862263
HF Energy-188.859465
Nuclear repulsion energy71.592768
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 4087 3713 111.28 51.64 0.18 0.30
2 A' 3239 2943 43.12 89.89 0.23 0.37
3 A' 1990 1808 495.71 12.61 0.10 0.19
4 A' 1534 1394 9.87 3.74 0.50 0.67
5 A' 1418 1289 20.37 1.54 0.20 0.34
6 A' 1254 1140 299.42 2.05 0.08 0.14
7 A' 697 633 56.76 2.26 0.33 0.50
8 A" 1192 1083 0.09 0.72 0.75 0.86
9 A" 691 628 170.73 0.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8051.8 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 7315.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/aug-cc-pVQZ
ABC
2.68544 0.41852 0.36209

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.414 0.000
O2 -1.006 -0.438 0.000
O3 1.136 0.113 0.000
H4 -0.365 1.435 0.000
H5 -0.670 -1.322 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.31841.17481.08441.8606
O21.31842.21191.97980.9457
O31.17482.21191.99952.3069
H41.08441.97981.99952.7738
H51.86060.94572.30692.7738

picture of Formic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 109.428 O2 C1 O3 124.942
O2 C1 H4 110.588 O3 C1 H4 124.469
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.312      
2 O -0.571      
3 O -0.623      
4 H 0.544      
5 H 0.338      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.719 -0.178 0.000 1.729
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.392 -0.114 0.000
y -0.114 -12.476 0.000
z 0.000 0.000 -16.849
Traceless
 xyz
x -7.729 -0.114 0.000
y -0.114 7.144 0.000
z 0.000 0.000 0.585
Polar
3z2-r21.170
x2-y2-9.916
xy-0.114
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.483 0.017 0.000
y 0.017 3.048 0.000
z 0.000 0.000 2.172


<r2> (average value of r2) Å2
<r2> 36.241
(<r2>)1/2 6.020

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HF/aug-cc-pVQZ
 hartrees
Energy at 0K-188.851948
Energy at 298.15K 
HF Energy-188.851948
Nuclear repulsion energy71.369248
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 4157 3776 118.32 60.15 0.19 0.32
2 A' 3163 2873 70.06 86.83 0.22 0.36
3 A' 2035 1848 425.86 14.05 0.13 0.24
4 A' 1555 1413 4.08 3.22 0.50 0.67
5 A' 1405 1276 403.55 0.77 0.72 0.84
6 A' 1219 1107 40.09 6.38 0.19 0.32
7 A' 731 665 11.09 0.61 0.37 0.55
8 A" 1175 1067 1.74 0.82 0.75 0.86
9 A" 521 474 99.04 0.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7979.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 7249.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/aug-cc-pVQZ
ABC
3.04819 0.40403 0.35674

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.376 0.000
O2 -0.878 -0.616 0.000
O3 1.155 0.200 0.000
H4 -0.454 1.367 0.000
H5 -1.763 -0.298 0.000

Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5
C11.32451.16841.09011.8876
O21.32452.19062.02770.9407
O31.16842.19061.98762.9605
H41.09012.02771.98762.1180
H51.88760.94072.96052.1180

picture of Formic acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 111.752 O2 C1 O3 122.852
O2 C1 H4 113.882 O3 C1 H4 123.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.395      
2 O -0.600      
3 O -0.623      
4 H 0.483      
5 H 0.345      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -3.936 1.683 0.000 4.281
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.005 -1.332 0.000
y -1.332 -17.236 0.000
z 0.000 0.000 -16.862
Traceless
 xyz
x 1.044 -1.332 0.000
y -1.332 -0.803 0.000
z 0.000 0.000 -0.241
Polar
3z2-r2-0.482
x2-y21.231
xy-1.332
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.823 0.060 0.000
y 0.060 2.836 0.000
z 0.000 0.000 2.186


<r2> (average value of r2) Å2
<r2> 36.745
(<r2>)1/2 6.062